Materials Data on CsScBr3 by Materials Project

Abstract

CsScBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–4.10 Å. Sc2+ is bonded to six Br1- atoms to form edge-sharing ScBr6 octahedra. There are a spread of Sc–Br bond distances ranging from 2.73–2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sc2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Sc2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Sc2+ atom.